{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 377456
• 分子式: C25H28FN5O
• 平均质量: 433.5211232
• 单一同位素质量: 433.22778876
• SMILES: n1(nc(c(c1)CN(CCc1cn(nc1)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(CCc1cnn(c1)C)C)c1ccccc1C
• InChI: InChI=1S/C25H28FN5O/c1-18-7-5-6-8-23(18)31-17-21(16-29(2)12-11-19-14-27-30(3)15-19)25(28-31)20-9-10-24(32-4)22(26)13-20/h5-10,13-15,17H,11-12,16H2,1-4H3
• InChIKey: HTYSBQPFIDGHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7550925
• LogD (pH = 7.4): 3.3321328
• Log P: 4.9729834
• 摩尔折射率: 137.7184 cm^3
• 极化性: 49.271275 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.53
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7